N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide

C29H30ClN3O2 — CID 3188297

IUPACN-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide
SMILESCCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClN3O2/c1-5-6-26-32-25-16-15-23(31-28(35)29(2,3)4)17-24(25)27(34)33(26)18-19-7-9-20(10-8-19)21-11-13-22(30)14-12-21/h7-17H,5-6,18H2,1-4H3,(H,31,35)
InChIKeyZCKZMVLGUXQYLA-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.70
Rot. Bonds6

About N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide

N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide (PubChem CID 3188297) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide
PubChem CID3188297
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC NameN-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide
SMILESCCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClN3O2/c1-5-6-26-32-25-16-15-23(31-28(35)29(2,3)4)17-24(25)27(34)33(26)18-19-7-9-20(10-8-19)21-11-13-22(30)14-12-21/h7-17H,5-6,18H2,1-4H3,(H,31,35)
InChIKeyZCKZMVLGUXQYLA-UHFFFAOYSA-N
XLogP6.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide (CID 3188297) is N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide is CCCc1nc2ccc(NC(=O)C(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
The InChIKey is ZCKZMVLGUXQYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-5-6-26-32-25-16-15-23(31-28(35)29(2,3)4)17-24(25)27(34)33(26)18-19-7-9-20(10-8-19)21-11-13-22(30)14-12-21/h7-17H,5-6,18H2,1-4H3,(H,31,35).
What are the key properties of N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide?
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide has a molecular weight of 488.03 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3188297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).